4-[4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hexa-1,3,5-trien-1-yl]benzoic acid

• ChemBase编号: 128845
• 分子式: C23H28O2
• 平均质量: 336.46722
• 单一同位素质量: 336.20893014
• SMILES: O=C(O)c1ccc(cc1)/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)\C
• Canonical SMILES: C/C(=C\C=C\c1ccc(cc1)C(=O)O)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C23H28O2/c1-17(10-15-21-18(2)8-6-16-23(21,3)4)7-5-9-19-11-13-20(14-12-19)22(24)25/h5,7,9-15H,6,8,16H2,1-4H3,(H,24,25)
• InChIKey: YRNAHKPMDMVFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hexa-1,3,5-trien-1-yl]benzoic acid
• IUPAC传统名: 4-[4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hexa-1,3,5-trien-1-yl]benzoic acid
• 别名: Pelretin

登记号

• CAS号: 91587-01-8
• PubChem SID: 162223149
• PubChem CID: 6435504
• CHEMBL: 39861
• Chemspider ID: 4940263
• KEGG ID: D05402
• 美国药典/FDA物质标识码: H9MC68UEZ9
• 维基百科标题: Pelretin

理论计算性质

• Acid pKa: 4.1249475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6884184
• LogD (pH = 7.4): 2.9952834
• Log P: 6.0783744
• 摩尔折射率: 108.8993 cm^3
• 极化性: 40.54765 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

药理学性质

• 给药途径: Topical
• 法定药品分级: Over-the-counter